1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C30H29N3O5 — CID 3564458

About 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3564458) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3564458
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cc4ccccc4o3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C30H29N3O5/c34-27-24-25(28(35)33(27)19-9-2-1-3-10-19)30(29(36)37,15-18-16-31-21-12-6-5-11-20(18)21)32-26(24)23-14-17-8-4-7-13-22(17)38-23/h4-8,11-14,16,19,24-26,31-32H,1-3,9-10,15H2,(H,36,37)
• InChIKey: LGDDCVFRRDSPQW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 115.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3564458) is 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cc4ccccc4o3)NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1C1CCCCC1.

What is the InChIKey of 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is LGDDCVFRRDSPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c34-27-24-25(28(35)33(27)19-9-2-1-3-10-19)30(29(36)37,15-18-16-31-21-12-6-5-11-20(18)21)32-26(24)23-14-17-8-4-7-13-22(17)38-23/h4-8,11-14,16,19,24-26,31-32H,1-3,9-10,15H2,(H,36,37).

What are the key properties of 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3564458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).